GENERAL INFO

Title: 000287242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N5O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -582.245991503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5639 0.7896 0.0902 4.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4787 -72.5963 -69.5739 -3.7312 1.3317 0.1779

JOB |

Energies

Energy Value Units
SCF Done: -582.246026287 Eh
Zero-point correction 0.162493 Eh
Thermal correction to Energy 0.174416 Eh
Thermal correction to Enthalpy 0.175360 Eh
Thermal correction to Gibbs Free Energy 0.124203 Eh
Sum of electronic and zero-point Energies -582.083533 Eh
Sum of electronic and thermal Energies -582.071610 Eh
Sum of electronic and thermal Enthalpies -582.070666 Eh
Sum of electronic and thermal Free Energies -582.121823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4861 1.1453 0.1588 4.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8730 -71.9143 -69.6120 -4.8144 1.0084 0.2475

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